CID 45792143

1-(4-acetylphenyl)-3-(prop-2-yn-1-yl)urea

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC(=O)C1=CC=C(C=C1)NC(=O)NCC#C
InChI
InChI=1S/C12H12N2O2/c1-3-8-13-12(16)14-11-6-4-10(5-7-11)9(2)15/h1,4-7H,8H2,2H3,(H2,13,14,16)
InChIKey
HPAYNTOLBRFPJI-UHFFFAOYSA-N
Compound name
1-(4-acetylphenyl)-3-prop-2-ynylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.08987 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 151.9
[M+Na]+ 239.07909 161.6
[M+NH4]+ 234.12369 155.0
[M+K]+ 255.05303 153.2
[M-H]- 215.08259 145.5
[M+Na-2H]- 237.06454 153.9
[M]+ 216.08932 150.3
[M]- 216.09042 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.